[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C53H96NO7P — CID 165275756

About [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165275756) has the molecular formula C53H96NO7P and a molecular weight of 890.32 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165275756
• Molecular Formula: C53H96NO7P
• Molecular Weight: 890.32 g/mol
• Exact Mass: 889.69
• IUPAC Name: [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C53H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58-48-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,52H,6-7,9,11-13,15,18,21,24,28-51H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-
• InChIKey: POGUDRGAVLDGEK-XAMBIYOGSA-N
• XLogP: 14.81
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.32
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165275756) is [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is POGUDRGAVLDGEK-XAMBIYOGSA-N. The full InChI is InChI=1S/C53H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58-48-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,52H,6-7,9,11-13,15,18,21,24,28-51H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-.

What are the key properties of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 890.32 g/mol, XLogP of 14.81, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165275756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).